1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene

C12H17N3O4S — CID 57209895

IUPAC1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene
SMILESCc1ccc(C(CCC(N)=O)N(C(N)=O)S(=O)O)cc1
InChIInChI=1S/C12H17N3O4S/c1-8-2-4-9(5-3-8)10(6-7-11(13)16)15(12(14)17)20(18)19/h2-5,10H,6-7H2,1H3,(H2,13,16)(H2,14,17)(H,18,19)
InChIKeyWLZMAMNHUNPHJF-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.82
Rot. Bonds6

About 1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene

1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene (PubChem CID 57209895) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene
PubChem CID57209895
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene
SMILESCc1ccc(C(CCC(N)=O)N(C(N)=O)S(=O)O)cc1
InChIInChI=1S/C12H17N3O4S/c1-8-2-4-9(5-3-8)10(6-7-11(13)16)15(12(14)17)20(18)19/h2-5,10H,6-7H2,1H3,(H2,13,16)(H2,14,17)(H,18,19)
InChIKeyWLZMAMNHUNPHJF-UHFFFAOYSA-N
XLogP0.82
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene?
The IUPAC name of 1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene (CID 57209895) is 1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene.
What is the SMILES notation for 1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene?
The canonical SMILES for 1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene is Cc1ccc(C(CCC(N)=O)N(C(N)=O)S(=O)O)cc1.
What is the InChIKey of 1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene?
The InChIKey is WLZMAMNHUNPHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-8-2-4-9(5-3-8)10(6-7-11(13)16)15(12(14)17)20(18)19/h2-5,10H,6-7H2,1H3,(H2,13,16)(H2,14,17)(H,18,19).
What are the key properties of 1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene?
1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene has a molecular weight of 299.35 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-1-[carbamoyl(sulfino)amino]-4-oxobutyl]-4-methylbenzene is sourced from PubChem (CID 57209895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).